4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide

C30H32N4O5 — CID 23788666

About 4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide

4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide (PubChem CID 23788666) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide
• PubChem CID: 23788666
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: 4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide
• SMILES: C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)Nc2ccc(NC(=O)c3ccc(N)cc3)cc21
• InChI: InChI=1S/C30H32N4O5/c1-20(6-5-9-27(36)34(16-17-35)19-21-7-3-2-4-8-21)30(39)25-18-24(14-15-26(25)33-29(30)38)32-28(37)22-10-12-23(31)13-11-22/h2-8,10-15,18,20,35,39H,9,16-17,19,31H2,1H3,(H,32,37)(H,33,38)/b6-5+/t20-,30+/m0/s1
• InChIKey: NNCGFLWNFWUKLJ-HVQHHPCFSA-N
• XLogP: 3.26
• TPSA: 144.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide?

The IUPAC name of 4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide (CID 23788666) is 4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide.

What is the SMILES notation for 4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide?

The canonical SMILES for 4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide is C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)Nc2ccc(NC(=O)c3ccc(N)cc3)cc21.

What is the InChIKey of 4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide?

The InChIKey is NNCGFLWNFWUKLJ-HVQHHPCFSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-20(6-5-9-27(36)34(16-17-35)19-21-7-3-2-4-8-21)30(39)25-18-24(14-15-26(25)33-29(30)38)32-28(37)22-10-12-23(31)13-11-22/h2-8,10-15,18,20,35,39H,9,16-17,19,31H2,1H3,(H,32,37)(H,33,38)/b6-5+/t20-,30+/m0/s1.

What are the key properties of 4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide?

4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide has a molecular weight of 528.61 g/mol, XLogP of 3.26, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1H-indol-5-yl]benzamide is sourced from PubChem (CID 23788666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).